CAJ | 학술논문

利用基于密度泛函理论(DVF)的第一性原理的FP_LAPW方法,对以铜离子为磁性中心的化合物[Cu(μ-cbdca)(H2O)]n(cbdca=cyclobutanedicarboxylate)的电子结构及磁性质进行了计算.对该材料的铁磁性、反铁磁性和非磁性三种状态下的总能量进行了计算.计算结果表明,[Cu(μ-cbdca)(H2O)]n的铁磁态能量最低,该化合物为稳定的铁磁性物质,该结果与实验吻合较好.对原子磁矩的计算结果发现,铜原子对化合物磁性的贡献较大,双齿配体上的氧原子和碳原子的贡献相对较小.
이용기우밀도범함이론(DVF)적제일성원리적FP_LAPW방법,대이동리자위자성중심적화합물[Cu(μ-cbdca)(H2O)]n(cbdca=cyclobutanedicarboxylate)적전자결구급자성질진행료계산.대해재료적철자성、반철자성화비자성삼충상태하적총능량진행료계산.계산결과표명,[Cu(μ-cbdca)(H2O)]n적철자태능량최저,해화합물위은정적철자성물질,해결과여실험문합교호.대원자자구적계산결과발현,동원자대화합물자성적공헌교대,쌍치배체상적양원자화탄원자적공헌상대교소.
The electronic structure and magnetic properties of the molecule-based magnet [Cu(μ-cbdca)(H2O)]n (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic, and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(μ-cbdca)(H2O)]n were calculated. The calculations revealed that the compound [Cu(μ-cbdca)(H2O)]n had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (Ⅱ) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.